CID 466878

Ethyl 3-acetyl-4-cyano-4h-pyridine-1-carboxylate

Structural Information

Molecular Formula
C11H12N2O3
SMILES
CCOC(=O)N1C=CC(C(=C1)C(=O)C)C#N
InChI
InChI=1S/C11H12N2O3/c1-3-16-11(15)13-5-4-9(6-12)10(7-13)8(2)14/h4-5,7,9H,3H2,1-2H3
InChIKey
BLPXVZUMBKBSIK-UHFFFAOYSA-N
Compound name
ethyl 3-acetyl-4-cyano-4H-pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

220.0848 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09208 146.2
[M+Na]+ 243.07402 155.4
[M-H]- 219.07752 148.1
[M+NH4]+ 238.11862 161.6
[M+K]+ 259.04796 153.7
[M+H-H2O]+ 203.08206 133.0
[M+HCOO]- 265.08300 163.2
[M+CH3COO]- 279.09865 200.1
[M+Na-2H]- 241.05947 148.6
[M]+ 220.08425 142.8
[M]- 220.08535 142.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.